3,5-dimethoxy-4-(oxan-4-yl)benzonitrile

C14H17NO3 — CID 66713532

IUPAC3,5-dimethoxy-4-(oxan-4-yl)benzonitrile
SMILESCOc1cc(C#N)cc(OC)c1C1CCOCC1
InChIInChI=1S/C14H17NO3/c1-16-12-7-10(9-15)8-13(17-2)14(12)11-3-5-18-6-4-11/h7-8,11H,3-6H2,1-2H3
InChIKeyYEQSPTHQUMEHAI-UHFFFAOYSA-N
MW247.29 g/mol
LogP2.47
Rot. Bonds3

About 3,5-dimethoxy-4-(oxan-4-yl)benzonitrile

3,5-dimethoxy-4-(oxan-4-yl)benzonitrile (PubChem CID 66713532) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 3,5-dimethoxy-4-(oxan-4-yl)benzonitrile.

Molecular Properties

Compound Name3,5-dimethoxy-4-(oxan-4-yl)benzonitrile
PubChem CID66713532
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name3,5-dimethoxy-4-(oxan-4-yl)benzonitrile
SMILESCOc1cc(C#N)cc(OC)c1C1CCOCC1
InChIInChI=1S/C14H17NO3/c1-16-12-7-10(9-15)8-13(17-2)14(12)11-3-5-18-6-4-11/h7-8,11H,3-6H2,1-2H3
InChIKeyYEQSPTHQUMEHAI-UHFFFAOYSA-N
XLogP2.47
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethoxy-4-(oxan-4-yl)benzonitrile?
The IUPAC name of 3,5-dimethoxy-4-(oxan-4-yl)benzonitrile (CID 66713532) is 3,5-dimethoxy-4-(oxan-4-yl)benzonitrile.
What is the SMILES notation for 3,5-dimethoxy-4-(oxan-4-yl)benzonitrile?
The canonical SMILES for 3,5-dimethoxy-4-(oxan-4-yl)benzonitrile is COc1cc(C#N)cc(OC)c1C1CCOCC1.
What is the InChIKey of 3,5-dimethoxy-4-(oxan-4-yl)benzonitrile?
The InChIKey is YEQSPTHQUMEHAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-16-12-7-10(9-15)8-13(17-2)14(12)11-3-5-18-6-4-11/h7-8,11H,3-6H2,1-2H3.
What are the key properties of 3,5-dimethoxy-4-(oxan-4-yl)benzonitrile?
3,5-dimethoxy-4-(oxan-4-yl)benzonitrile has a molecular weight of 247.29 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethoxy-4-(oxan-4-yl)benzonitrile is sourced from PubChem (CID 66713532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).